1'-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}spiro[indene-1,4'-piperidine]

• ChemBase编号: 530627
• 分子式: C25H21N3OS
• 平均质量: 411.51874
• 单一同位素质量: 411.14053331
• SMILES: n12c(C(=O)N3CCC4(C=Cc5c4cccc5)CC3)csc1nc(c2)c1ccccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C25H21N3OS/c29-23(22-17-30-24-26-21(16-28(22)24)19-7-2-1-3-8-19)27-14-12-25(13-15-27)11-10-18-6-4-5-9-20(18)25/h1-11,16-17H,12-15H2
• InChIKey: XWXGPVPXYJBANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}spiro[indene-1,4'-piperidine]
• 别名: 1'-[(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.384445
• LogD (pH = 7.4): 4.38601
• Log P: 4.38603
• 摩尔折射率: 132.6422 cm^3
• 极化性: 46.639378 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.45
• LOG S: -7.05
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2